N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide

C36H40F4N8O3 — CID 70110580

About N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide

N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide (PubChem CID 70110580) has the molecular formula C36H40F4N8O3 and a molecular weight of 708.76 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
• PubChem CID: 70110580
• Molecular Formula: C36H40F4N8O3
• Molecular Weight: 708.76 g/mol
• Exact Mass: 708.32
• IUPAC Name: N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
• SMILES: COc1ccc(C2C=NN=N2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2CCOC(F)(F)F)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C36H40F4N8O3/c1-46(34(49)29-21-25(9-12-33(29)50-2)31-22-41-45-44-31)23-26(24-7-10-27(37)11-8-24)13-16-47-17-14-28(15-18-47)42-35-43-30-5-3-4-6-32(30)48(35)19-20-51-36(38,39)40/h3-12,21-22,26,28,31H,13-20,23H2,1-2H3,(H,42,43)
• InChIKey: RUHIEDOYJHJZBK-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.76
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

The IUPAC name of N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide (CID 70110580) is N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

The canonical SMILES for N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide is COc1ccc(C2C=NN=N2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2CCOC(F)(F)F)CC1)c1ccc(F)cc1.

What is the InChIKey of N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

The InChIKey is RUHIEDOYJHJZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4N8O3/c1-46(34(49)29-21-25(9-12-33(29)50-2)31-22-41-45-44-31)23-26(24-7-10-27(37)11-8-24)13-16-47-17-14-28(15-18-47)42-35-43-30-5-3-4-6-32(30)48(35)19-20-51-36(38,39)40/h3-12,21-22,26,28,31H,13-20,23H2,1-2H3,(H,42,43).

What are the key properties of N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide?

N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide has a molecular weight of 708.76 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide is sourced from PubChem (CID 70110580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).